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Search term: MF = 'C_{5}H_{7}F_{3}O'
ChemSpider 2D Image | 1,1,1-Trifluoro-2-pentanone | C5H7F3O

1,1,1-Trifluoro-2-pentanone

  • Molecular FormulaC5H7F3O
  • Average mass140.104 Da
  • Monoisotopic mass140.044907 Da
  • ChemSpider ID208221

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,1-Trifluor-2-pentanon [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-2-pentanone [ACD/IUPAC Name]
1,1,1-Trifluoro-2-pentanone [French] [ACD/IUPAC Name]
1,1,1-trifluoropentan-2-one
2-Pentanone, 1,1,1-trifluoro- [ACD/Index Name]
[383-56-2] [RN]
1,1,1-Trifluoro-pentan-2-one
1,1,1-Trifluoropentan-2-one|1,1,1-Trifluoro-2-pentanone
383-56-2 [RN]
MFCD08275466 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC42734 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 76.3±35.0 °C at 760 mmHg
    Vapour Pressure: 101.6±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 31.7±3.0 kJ/mol
    Flash Point: 12.5±17.4 °C
    Index of Refraction: 1.334
    Molar Refractivity: 25.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.26
    ACD/KOC (pH 5.5): 129.44
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.26
    ACD/KOC (pH 7.4): 129.44
    Polar Surface Area: 17 Å2
    Polarizability: 10.2±0.5 10-24cm3
    Surface Tension: 18.9±3.0 dyne/cm
    Molar Volume: 124.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  106  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8499
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3399.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -1.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1673
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5644
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4166
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.37E+004 Pa (103 mm Hg)
  Log Koa (Koawin est  ): 2.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-010 
       Octanol/air (Koa) model:  1.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-009 
       Mackay model           :  1.75E-008 
       Octanol/air (Koa) model:  1.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9363 E-12 cm3/molecule-sec
      Half-Life =     2.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.1
      Log Koc:  1.493 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.195 (BCF = 1.568)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000688 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.215  hours
    Half-Life from Model Lake :      123.4  hours   (5.142 days)

 Removal In Wastewater Treatment:
    Total removal:              24.29  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               22.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21              65.2         1000       
   Water     54.3            900          1000       
   Soil      24.6            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 186 hr

    Click to predict properties on the Chemicalize site


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